Command Line Tools¶
potable¶
The potable tool is the interface for working with potential definition files. In addition to converting a potential model definition into a tabulation it allows their contents to be queried, filtered, overridden and plotted.
Usage¶
potable [-h]
[--list-items | --list-item-labels | --item-value SECTION_NAME:KEY]
[--include-species [SPECIES [SPECIES ...]] | --exclude-species
[SPECIES [SPECIES ...]]]
[--override-item [SECTION_NAME:KEY=VALUE [SECTION_NAME:KEY=VALUE ...]]]
[--add-item [SECTION_NAME:KEY=VALUE [SECTION_NAME:KEY=VALUE ...]]]
[--remove-item [SECTION_NAME:KEY [SECTION_NAME:KEY ...]]]
POTENTIAL_DEFN_FILE [OUTPUT_FILE]
Tabulate potential models for common atomistic simulation codes. This is part of the atsim.potentials package.
Positional Arguments:¶
POTENTIAL_DEFN_FILE
File containing definition of potential model.OUTPUT_FILE
File into which data will be tabulated.
Optional Arguments:¶
-
-h
,
--help
¶
show this help message and exit
Query
Query items in the configuration file
-
--list-items
,
-l
¶
List items in configuration file to STD_OUT. One is listed per line with format
SECTION_NAME:KEY=VALUE
-
--list-item-labels
¶
List item in configuration file to STD_OUT. One item per line with format
SECTION_NAME:KEY
-
--item-value
SECTION_NAME:KEY
¶ Return the value for given item in configuration file
Filter
Filter items from the configuration file
-
--include-species
[SPECIES [SPECIES ...]]
¶ If specified, only those
SPECIES
provided will be included in tabulation.
-
--exclude-species
[SPECIES [SPECIES ...]]
¶ SPECIES
provided to this option will NOT be included in tabulation.
Override
Add or override values in the configuration file
-
--override-item
[SECTION_NAME:KEY=VALUE [SECTION_NAME:KEY=VALUE ...]]
,
-e
[SECTION_NAME:KEY=VALUE [SECTION_NAME:KEY=VALUE ...]]
¶ Use
VALUE
for itemSECTION_NAME:KEY
instead of value contained in the configuration file
-
--add-item
[SECTION_NAME:KEY=VALUE [SECTION_NAME:KEY=VALUE ...]]
,
-a
[SECTION_NAME:KEY=VALUE [SECTION_NAME:KEY=VALUE ...]]
¶ Add item to configuration file
-
--remove-item
[SECTION_NAME:KEY [SECTION_NAME:KEY ...]]
,
-r
[SECTION_NAME:KEY [SECTION_NAME:KEY ...]]
¶ Remove item from configuration file
Examples:¶
Various examples of the use of this tool are given throughout the documentation:
- Quick-Start.
- Quick Start: Generating Basak Tabulation for DL_POLY.
- Quick Start: Generating Basak Tabulation for LAMMPS.
- Quick Start: Generating Basak Tabulation for GULP. This provides an example of the
--override-item
option.- User Guide: Making and Testing the Tabulation - Sutton Ag Example.
- Troubleshooting Potable Input Files: provides an example of the
--override-item
option.